Global structual optimizations of surface systems with a genetic algorithm

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Global structural optimizations with a genetic algorithm were performed for atomic cluster and surface systems including aluminum atomic clusters, Si magic clusters on the Si(111) 7 x 7 surface, silicon high-index surfaces, and Ag-induced Si(111) reconstructions. First, the global structural optimizations of neutral aluminum clusters Al{sub n} (n up to 23) were performed using a genetic algorithm coupled with a tight-binding potential. Second, a genetic algorithm in combination with tight-binding and first-principles calculations were performed to study the structures of magic clusters on the Si(111) 7 x 7 surface. Extensive calculations show that the magic cluster observed in scanning tunneling ... continued below

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10167 Kb

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Chuang, Feng-Chuan May 1, 2005.

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  • Ames Laboratory
    Publisher Info: AMES (Ames Laboratory (AMES), Ames, IA)
    Place of Publication: Ames, Iowa

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Global structural optimizations with a genetic algorithm were performed for atomic cluster and surface systems including aluminum atomic clusters, Si magic clusters on the Si(111) 7 x 7 surface, silicon high-index surfaces, and Ag-induced Si(111) reconstructions. First, the global structural optimizations of neutral aluminum clusters Al{sub n} (n up to 23) were performed using a genetic algorithm coupled with a tight-binding potential. Second, a genetic algorithm in combination with tight-binding and first-principles calculations were performed to study the structures of magic clusters on the Si(111) 7 x 7 surface. Extensive calculations show that the magic cluster observed in scanning tunneling microscopy (STM) experiments consist of eight Si atoms. Simulated STM images of the Si magic cluster exhibit a ring-like feature similar to STM experiments. Third, a genetic algorithm coupled with a highly optimized empirical potential were used to determine the lowest energy structure of high-index semiconductor surfaces. The lowest energy structures of Si(105) and Si(114) were determined successfully. The results of Si(105) and Si(114) are reported within the framework of highly optimized empirical potential and first-principles calculations. Finally, a genetic algorithm coupled with Si and Ag tight-binding potentials were used to search for Ag-induced Si(111) reconstructions at various Ag and Si coverages. The optimized structural models of {radical}3 x {radical}3, 3 x 1, and 5 x 2 phases were reported using first-principles calculations. A novel model is found to have lower surface energy than the proposed double-honeycomb chained (DHC) model both for Au/Si(111) 5 x 2 and Ag/Si(111) 5 x 2 systems.

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10167 Kb

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  • Report No.: IS-T 2035
  • Grant Number: W-7405-ENG-82
  • Office of Scientific & Technical Information Report Number: 850036
  • Archival Resource Key: ark:/67531/metadc782338

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Office of Scientific & Technical Information Technical Reports

Reports, articles and other documents harvested from the Office of Scientific and Technical Information.

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  • May 1, 2005

Added to The UNT Digital Library

  • Dec. 3, 2015, 9:30 a.m.

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  • Dec. 5, 2016, 6:26 p.m.

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Chuang, Feng-Chuan. Global structual optimizations of surface systems with a genetic algorithm, thesis or dissertation, May 1, 2005; Ames, Iowa. (digital.library.unt.edu/ark:/67531/metadc782338/: accessed August 18, 2018), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.